element(s):
['Fe']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
3
Parameter values for parameter set 0:
['3.7691']
Parameter values for parameter set 1:
['3.449']
Parameter values for parameter set 2:
['3.6011']
model name:
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.7691, 0, 0], [0, 3.7691, 0], [0, 0, 3.7691]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:14:15      -16.600882         1.338713
BFGS:    1 15:14:15      -16.674355         1.221205
BFGS:    2 15:14:15      -16.832286         0.874721
BFGS:    3 15:14:15      -16.933633         0.465440
BFGS:    4 15:14:15      -16.968364         0.014950
BFGS:    5 15:14:15      -16.968397         0.001162
BFGS:    6 15:14:15      -16.968397         0.000003
BFGS:    7 15:14:15      -16.968397         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.685716969641394e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.611098540015225, 1.598360219096627e-33, 6.4843163786834135e-34], [2.439204805902302e-33, 3.611098540015225, 1.0034789214675679e-17], [-6.105678366054954e-34, 1.003478921467568e-17, 3.611098540015225]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.68571697e-11 -3.68571697e-11 -3.68571697e-11  1.32414790e-28
  9.84624294e-36  8.84533128e-55]
energy per atom =  -4.24209920947542
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.449, 0, 0], [0, 3.449, 0], [0, 0, 3.449]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:14:17      -16.418990         2.126871
BFGS:    1 15:14:17      -16.593475         1.707108
BFGS:    2 15:14:17      -16.801865         1.085110
BFGS:    3 15:14:17      -16.922899         0.540963
BFGS:    4 15:14:17      -16.967580         0.069154
BFGS:    5 15:14:17      -16.968392         0.005351
BFGS:    6 15:14:17      -16.968397         0.000059
BFGS:    7 15:14:17      -16.968397         0.000000
BFGS:    8 15:14:17      -16.968397         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.5344206186938255e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 8.33337973e-36 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 6.66670378e-36]]
cellpar =  Cell([[3.6110985400564726, -1.470445860788922e-32, 2.6669498426708705e-32], [-2.085720175930423e-32, 3.6110985400564726, 8.68065391540995e-20], [-4.850107193935291e-33, 8.680653915412984e-20, 3.6110985400564726]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.53442062e-14 -4.53442062e-14 -4.53442062e-14  8.87843618e-32
 -1.59943756e-62 -3.28769115e-62]
energy per atom =  -4.242099209475423
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.6011, 0, 0], [0, 3.6011, 0], [0, 0, 3.6011]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:14:19      -16.966632         0.106491
BFGS:    1 15:14:19      -16.967085         0.091697
BFGS:    2 15:14:19      -16.968396         0.001466
BFGS:    3 15:14:19      -16.968397         0.000021
BFGS:    4 15:14:19      -16.968397         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.043927889088455e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.611098539603401, -6.82588339254292e-33, -6.886810631097988e-34], [-3.470241448981363e-32, 3.611098539603401, -1.3847046103096492e-20], [1.2932110547054017e-33, -1.3847046103106164e-20, 3.611098539603401]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.04392789e-10 -4.04392789e-10 -4.04392789e-10  3.25711985e-27
  7.44622123e-35 -5.99587522e-52]
energy per atom =  -4.242099209475422
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0